Problem of Bandgap Input

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Problem of Bandgap Input

Postby petrusdarius » Thu Mar 28, 2019 8:08 am

Respected Sir, 

I am a student of computational physics and a newbie in abinit.

I use abinit 8.10.4 
I am measuring the bandgap from Stanene using default file ( tbase3_5.in) but the bandgap produced is not at 0 point.
comparing with the default of tbase3_5.in, Therefore, I find that the bandgap in my input produced is not at 0 point. 
While in my input, for Hidrogenized Stanene, The bandgap is not at 0 point (E-Ef plot). Here I attach my input file. Is there any mistake in my input?
Thank you very much in advance.

Sincerely,


Yours.
Attachments
Stanene.in
This is my input
(3.5 KiB) Downloaded 3 times
tbase3_5.in.png
tbase3_5.in
And this is default from abinit
(2.96 KiB) Downloaded 3 times
Stanene.png
petrusdarius
 
Posts: 1
Joined: Mon Mar 25, 2019 6:37 am

Re: Problem of Bandgap Input

Postby ebousquet » Fri Mar 29, 2019 12:18 pm

Dear petrusdarius,
Your calculation input looks good, the only problem, I think, comes from the E_f you choose to make the zero of the plot, sounds like it is not placed at the highest occupied band. So you just have to correct the E_f you use to make your plot.
Best wishes,
Eric
ebousquet
 
Posts: 248
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium


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